1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C22H29N3O5 — CID 3700887

IUPAC1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\Cc1cc(OC)cc(OC)c1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N3O5/c1-4-18(23-13-14-10-16(29-2)12-17(11-14)30-3)19-20(26)24-22(28)25(21(19)27)15-8-6-5-7-9-15/h10-12,15,27H,4-9,13H2,1-3H3,(H,24,26,28)/b23-18+
InChIKeyJCIFMISPJCGYHQ-PTGBLXJZSA-N
MW415.49 g/mol
LogP3.16
Rot. Bonds7

About 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3700887) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3700887
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\Cc1cc(OC)cc(OC)c1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N3O5/c1-4-18(23-13-14-10-16(29-2)12-17(11-14)30-3)19-20(26)24-22(28)25(21(19)27)15-8-6-5-7-9-15/h10-12,15,27H,4-9,13H2,1-3H3,(H,24,26,28)/b23-18+
InChIKeyJCIFMISPJCGYHQ-PTGBLXJZSA-N
XLogP3.16
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3700887) is 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CC/C(=N\Cc1cc(OC)cc(OC)c1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is JCIFMISPJCGYHQ-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-4-18(23-13-14-10-16(29-2)12-17(11-14)30-3)19-20(26)24-22(28)25(21(19)27)15-8-6-5-7-9-15/h10-12,15,27H,4-9,13H2,1-3H3,(H,24,26,28)/b23-18+.
What are the key properties of 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 415.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[N-[(3,5-dimethoxyphenyl)methyl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3700887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).